2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C14H22IN5S — CID 111893748

IUPAC2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1sccc1C.I
InChIInChI=1S/C14H21N5S.HI/c1-12-5-10-20-13(12)11-17-14(15-2)16-6-3-8-19-9-4-7-18-19;/h4-5,7,9-10H,3,6,8,11H2,1-2H3,(H2,15,16,17);1H
InChIKeyQFLMTLCTDNARLW-UHFFFAOYSA-N
MW419.34 g/mol
LogP2.63
Rot. Bonds6

About 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111893748) has the molecular formula C14H22IN5S and a molecular weight of 419.34 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111893748
Molecular FormulaC14H22IN5S
Molecular Weight419.34 g/mol
Exact Mass419.06
IUPAC Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1sccc1C.I
InChIInChI=1S/C14H21N5S.HI/c1-12-5-10-20-13(12)11-17-14(15-2)16-6-3-8-19-9-4-7-18-19;/h4-5,7,9-10H,3,6,8,11H2,1-2H3,(H2,15,16,17);1H
InChIKeyQFLMTLCTDNARLW-UHFFFAOYSA-N
XLogP2.63
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971292
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904131
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111530917
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903720
2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906128
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904110
1-(5-methoxypentyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893144
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016564
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111704928

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111893748) is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCc1sccc1C.I.
What is the InChIKey of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is QFLMTLCTDNARLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S.HI/c1-12-5-10-20-13(12)11-17-14(15-2)16-6-3-8-19-9-4-7-18-19;/h4-5,7,9-10H,3,6,8,11H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 419.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111893748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).